1-[(3S,4R)-3-ethyl-4-hydroxy-4-methylpiperidin-1-yl]-2-[5-(4-fluorophenyl)-2H-1,2,3,4-tetrazol-2-yl]ethan-1-one

• ChemBase编号: 662869
• 分子式: C17H22FN5O2
• 平均质量: 347.3872832
• 单一同位素质量: 347.17575319
• SMILES: n1(nc(nn1)c1ccc(cc1)F)CC(=O)N1C[C@@H]([C@@](CC1)(O)C)CC
• Canonical SMILES: CC[C@H]1CN(CC[C@@]1(C)O)C(=O)Cn1nnc(n1)c1ccc(cc1)F
• InChI: InChI=1S/C17H22FN5O2/c1-3-13-10-22(9-8-17(13,2)25)15(24)11-23-20-16(19-21-23)12-4-6-14(18)7-5-12/h4-7,13,25H,3,8-11H2,1-2H3/t13-,17+/m0/s1
• InChIKey: LSSUKHMMJHMMLS-SUMWQHHRSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3S,4R)-3-ethyl-4-hydroxy-4-methylpiperidin-1-yl]-2-[5-(4-fluorophenyl)-2H-1,2,3,4-tetrazol-2-yl]ethan-1-one
• IUPAC传统名: 1-[(3S,4R)-3-ethyl-4-hydroxy-4-methylpiperidin-1-yl]-2-[5-(4-fluorophenyl)-1,2,3,4-tetrazol-2-yl]ethanone
• 别名: (3S*,4R*)-3-ethyl-1-{[5-(4-fluorophenyl)-2H-tetrazol-2-yl]acetyl}-4-methylpiperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.708115
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9366673
• LogD (pH = 7.4): 1.9366673
• Log P: 1.9366673
• 摩尔折射率: 113.9327 cm^3
• 极化性: 34.888092 Å^3
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.32
• LOG S: -3.71
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 4